University of Chicago Laboratory of Molecular Structure and Spectra Technical Report: 1968 Page: 24
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CHEMICAL PHYSICS LETTERS
principally at low momenta. The low momentum
deficit region in LiF is very sharply and deeply
localized around Px = Py = 0 while the correspond-
ing feature in N2 is not very deep and is much
more expansive. When the Ap( r)SA maps of N2
and LiF [8] are compared - they are almost anti-
podal in appearance in position space. On the ba-
sis of the appearance of the Ap(r)SA maps, Bader
et al. [8] had considered LiF as defining the differ-
ence density map characteristic of an ionic mole-
cule while N2 defined the difference density map
expected for a "covalent" molecule. No similar
correlation is immediately suggested from fig.
ic, d although the deep region near Px = py = 0 for
LiF as contrasted to N2 as well as the more loca-
lized deficiency for LiF are suggestive. However,
further results available now to the authors cau-
tion against any catholic classification on the ba-
sis of these two systems.
Several complete sequences of momentum den-
sities and Compton profiles for diatomic mole-
cules are in preparation and full results will be
published elsewhere.REFERENCES
[1] C. A. Coulson and W. E. Duncanson, Proc. Cambridge
Phil.Soc. 37 (1941) 55, 67, 74, 397, 406; 38 (1942)
100; 39 (1943) 180; Proc. Phys. Soc. (London) 57
(1945) 190; 60 (1948) 175.
[2] R. J. Weiss, A. Harvey and W. C. Phillips, Phil. Mag.
(8) 17 (1968) 241.
[3] E. Clementi, Tables of Atomic Functions, IBM J.
Res. Develop. (Suppl.) 9 (1965) 2.
[4] M. Roux, M. Cornille, B. Tsapline, M. Rouault and
C. Tavard, Acta Cryst. 22 (1967) 634;
C. Tavard, M. Rouault, M. Roux and M. Cornille,
J. Chim. Phys. 61 (1964) 1324, 1330: 62 (1965) 1410;
C. Tavard, D. Nicolas and M. Rouault, J. Chim.
Phys. 64 (1967) 540, 555;
C. Tavard, Cahiers Phys. 20 (1966) 397.
[5] W. C. Phillips and R. J. Weiss, Phys. Rev. 171 (1968)
790.
[6] H. Kappeler, Ann. Phys. (5) 27 (1936) 129.
[7] P. Cade, Hartree-Fock-Roothaan Wave Functions
for First-Row Diatomic Molecules; AH, A2 and AB,
to be published.
[8] R. F.W. Bader, W.H.Henneker and P. E. Cade, J.
Chem. Phys. 46 (1967) 3341 (fig. 7, p. 3360 especi-
ally).
[9] R. F. W. Bader, I.Keaveny and P. E. Cade, J. Chem.
Phys. 47 (1967) 3381.24
Volume 2, number 8
December 1968
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University of Chicago. Laboratory of Molecular Structure and Spectra. University of Chicago Laboratory of Molecular Structure and Spectra Technical Report: 1968, report, 1969~; Chicago, Illinois. (https://digital.library.unt.edu/ark:/67531/metadc228352/m1/34/?q=green+energy: accessed July 18, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT Libraries Government Documents Department.